smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CN=C(c2ccccc2)c2ccccc2)cc1 ZINC000001570051 567838118 /nfs/dbraw/zinc/83/81/18/567838118.db2.gz SLKCGEBEEBTUFE-UHFFFAOYSA-N 0 1 271.363 4.724 40 30 CJEBMN Clc1ccc(/N=C/Nc2ccc(Cl)cc2)cc1 ZINC000001685907 567841314 /nfs/dbraw/zinc/84/13/14/567841314.db2.gz JKRSTGFFPVKIQN-UHFFFAOYSA-N 0 1 265.143 4.765 40 30 CJEBMN CCC(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000005414701 170096477 /nfs/dbraw/zinc/09/64/77/170096477.db2.gz YGFAFNGEASCYHE-QGOAFFKASA-N 0 1 281.384 4.523 40 30 CJEBMN CCC(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000005414701 170096476 /nfs/dbraw/zinc/09/64/76/170096476.db2.gz YGFAFNGEASCYHE-QGOAFFKASA-N 0 1 281.384 4.523 40 30 CJEBMN Cc1cc(C)c(C=NNc2nc3ccccc3s2)c(C)c1 ZINC000005538350 170110336 /nfs/dbraw/zinc/11/03/36/170110336.db2.gz NBKVKYUTYMTDKE-VCHYOVAHSA-N 0 1 295.411 4.668 40 30 CJEBMN Cc1c(Cl)cccc1/N=C/c1ccc(O)c(Cl)c1 ZINC000008277879 567078175 /nfs/dbraw/zinc/07/81/75/567078175.db2.gz CFKSUOFZRJJAFQ-CAOOACKPSA-N 0 1 280.154 4.758 40 30 CJEBMN CC(=NNc1nc2ccccc2s1)c1ccc(C)c(C)c1 ZINC000014408459 567943140 /nfs/dbraw/zinc/94/31/40/567943140.db2.gz WOLVWNPUAPFJTJ-CPNJWEJPSA-N 0 1 295.411 4.749 40 30 CJEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C)c(C)c1 ZINC000014408459 567943138 /nfs/dbraw/zinc/94/31/38/567943138.db2.gz WOLVWNPUAPFJTJ-CPNJWEJPSA-N 0 1 295.411 4.749 40 30 CJEBMN Clc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015226128 261926188 /nfs/dbraw/zinc/92/61/88/261926188.db2.gz DABARJCEYUKZCZ-YBFXNURJSA-N 0 1 273.807 4.728 40 30 CJEBMN CSC(/C=C\c1ccccc1)=N\c1ccccc1 ZINC000017109372 567875080 /nfs/dbraw/zinc/87/50/80/567875080.db2.gz KGDXVHCSIVRCDZ-NQJJCMTOSA-N 0 1 253.370 4.793 40 30 CJEBMN CSC(/C=C/c1ccccc1)=N\c1ccccc1 ZINC000017109374 567874963 /nfs/dbraw/zinc/87/49/63/567874963.db2.gz KGDXVHCSIVRCDZ-HQEWTDLPSA-N 0 1 253.370 4.793 40 30 CJEBMN Cc1cccc(C)c1/N=C/Nc1c(C)cccc1C ZINC000017120148 567874955 /nfs/dbraw/zinc/87/49/55/567874955.db2.gz KRVLLLZWGORPLI-UHFFFAOYSA-N 0 1 252.361 4.692 40 30 CJEBMN C=C(C)CN(CC(=C)C)C(=N)OC[C@H](CC)CCCC ZINC000017289713 570345577 /nfs/dbraw/zinc/34/55/77/570345577.db2.gz BXCPZVBBTJQBNG-MRXNPFEDSA-N 0 1 280.456 4.608 40 30 CJEBMN C=C(C)CN(CC(=C)C)C(=N)OC[C@@H](CC)CCCC ZINC000017289716 570345555 /nfs/dbraw/zinc/34/55/55/570345555.db2.gz BXCPZVBBTJQBNG-INIZCTEOSA-N 0 1 280.456 4.608 40 30 CJEBMN CC(C)c1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000031623958 567885150 /nfs/dbraw/zinc/88/51/50/567885150.db2.gz PDTYPSGPNIQEEG-WQRHYEAKSA-N 0 1 295.411 4.866 40 30 CJEBMN c1cc2c(s1)CCCC2=NNc1nc2ccccc2s1 ZINC000032116741 570310608 /nfs/dbraw/zinc/31/06/08/570310608.db2.gz ROPVJYGCCROUAI-BOPFTXTBSA-N 0 1 299.424 4.510 40 30 CJEBMN CCC(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000035418427 172190473 /nfs/dbraw/zinc/19/04/73/172190473.db2.gz YGFAFNGEASCYHE-AQTBWJFISA-N 0 1 281.384 4.523 40 30 CJEBMN CCC(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000035418427 172190471 /nfs/dbraw/zinc/19/04/71/172190471.db2.gz YGFAFNGEASCYHE-AQTBWJFISA-N 0 1 281.384 4.523 40 30 CJEBMN CC(=NNc1nc2ccccc2s1)c1ccc(C)cc1C ZINC000038367004 570230756 /nfs/dbraw/zinc/23/07/56/570230756.db2.gz FJNTXDJDVZDWON-UYRXBGFRSA-N 0 1 295.411 4.749 40 30 CJEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C)cc1C ZINC000038367004 570230752 /nfs/dbraw/zinc/23/07/52/570230752.db2.gz FJNTXDJDVZDWON-UYRXBGFRSA-N 0 1 295.411 4.749 40 30 CJEBMN CC(=[NH+][N-]c1nc2ccccc2s1)c1cc(C)ccc1C ZINC000038367010 570230709 /nfs/dbraw/zinc/23/07/09/570230709.db2.gz RDYCNTQEJDRLKV-UYRXBGFRSA-N 0 1 295.411 4.749 40 30 CJEBMN CC(=NNc1nc2ccccc2s1)c1cc(C)ccc1C ZINC000038367010 570230705 /nfs/dbraw/zinc/23/07/05/570230705.db2.gz RDYCNTQEJDRLKV-UYRXBGFRSA-N 0 1 295.411 4.749 40 30 CJEBMN O/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000070461241 566862643 /nfs/dbraw/zinc/86/26/43/566862643.db2.gz VQEBCDMUBZOTSB-PJQLUOCWSA-N 0 1 290.533 4.715 40 30 CJEBMN CN(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1 ZINC000096682209 185109650 /nfs/dbraw/zinc/10/96/50/185109650.db2.gz RVHBMAQEZNRSBH-QZQOTICOSA-N 0 1 286.378 4.901 40 30 CJEBMN CCCCc1oc2ccccc2c1Cc1ccc(O)cc1O ZINC000100614032 570354641 /nfs/dbraw/zinc/35/46/41/570354641.db2.gz CDYFWVHPYKBMHI-UHFFFAOYSA-N 0 1 296.366 4.659 40 30 CJEBMN CCCCCCCCCCN[C@@H](/C=N/O)c1ccccc1 ZINC000100933963 567914021 /nfs/dbraw/zinc/91/40/21/567914021.db2.gz KWEATCWTMKTFMX-CSRGTXSUSA-N 0 1 290.451 4.918 40 30 CJEBMN CCCCCCCCCCN[C@H](/C=N/O)c1ccccc1 ZINC000100933965 567914152 /nfs/dbraw/zinc/91/41/52/567914152.db2.gz KWEATCWTMKTFMX-RILMWAFASA-N 0 1 290.451 4.918 40 30 CJEBMN CSC(/C=C\c1ccccc1)=N/c1ccccc1 ZINC000104204362 567916368 /nfs/dbraw/zinc/91/63/68/567916368.db2.gz KGDXVHCSIVRCDZ-XKALYWTKSA-N 0 1 253.370 4.793 40 30 CJEBMN CSC(/C=C/c1ccccc1)=N/c1ccccc1 ZINC000104204368 567916401 /nfs/dbraw/zinc/91/64/01/567916401.db2.gz KGDXVHCSIVRCDZ-CANNQBONSA-N 0 1 253.370 4.793 40 30 CJEBMN CCCCCCC[C@@H](C(=O)c1ccccc1)N1CCCC1 ZINC000204257285 570390360 /nfs/dbraw/zinc/39/03/60/570390360.db2.gz RYJXAZXFWIWTOJ-SFHVURJKSA-N 0 1 287.447 4.694 40 30 in-vitro CJEBMN CCCCCCC[C@H](C(=O)c1ccccc1)N1CCCC1 ZINC000204257297 570390143 /nfs/dbraw/zinc/39/01/43/570390143.db2.gz RYJXAZXFWIWTOJ-GOSISDBHSA-N 0 1 287.447 4.694 40 30 in-vitro CJEBMN CC(C)C(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000408587392 567852889 /nfs/dbraw/zinc/85/28/89/567852889.db2.gz FQPUFVQGYUHVDB-MNDPQUGUSA-N 0 1 295.411 4.769 40 30 CJEBMN CC(C)C(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000408587392 567852888 /nfs/dbraw/zinc/85/28/88/567852888.db2.gz FQPUFVQGYUHVDB-MNDPQUGUSA-N 0 1 295.411 4.769 40 30 CJEBMN CCc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000408737668 567861035 /nfs/dbraw/zinc/86/10/35/567861035.db2.gz UIDRDGURCJVBFV-UNOMPAQXSA-N 0 1 295.411 4.695 40 30 CJEBMN CCc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000408737668 567861034 /nfs/dbraw/zinc/86/10/34/567861034.db2.gz UIDRDGURCJVBFV-UNOMPAQXSA-N 0 1 295.411 4.695 40 30 CJEBMN Cc1ccc(/N=C/c2ccc(O)c(Cl)c2)cc1Cl ZINC000409201625 261148437 /nfs/dbraw/zinc/14/84/37/261148437.db2.gz NCYZBROAEPPKNC-CAOOACKPSA-N 0 1 280.154 4.758 40 30 CJEBMN Cc1ccc(Cl)cc1/N=C/c1ccc(O)c(Cl)c1 ZINC000409213302 567934861 /nfs/dbraw/zinc/93/48/61/567934861.db2.gz UHKMKWFACPDIQL-CAOOACKPSA-N 0 1 280.154 4.758 40 30 CJEBMN